ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1114
1115
1116
1117
1118
1119
1120
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer1_4640	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.58376691; eV
	14-Jul-2015	rT1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-157.668548966; Eh
	14-Jul-2015	radicalH	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-0.499982889449; Eh
	24-Feb-2020	/PaperStructures/Minima Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.630034705; Eh
	8-May-2017	Pt-3-38	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-322.12541353; eV
	8-May-2017	Pt-3-41	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-315.44448980; eV
	8-May-2017	Ru-35311	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-383.56903026; eV
	8-May-2017	Ru-32111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-358.99193082; eV
	8-May-2017	Ru-32107	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-359.16236803; eV
	8-May-2017	Ru-32203	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-366.25785734; eV

Results 11161-11170 of 104079 (Search time: 0.009 seconds).